【Others Papers】The role of native defects and common impurities doping in κ-Ga₂O₃ from first principles

      Researchers from the Jiaying University have published a dissertation titled "The role of native defects and common impurities doping in κ-Ga₂O₃ from first principles" in Journal of Applied Physics.

Abstract

      We present a systematic study of properties of native defects and common impurities (H, Si, and C) on the electrical properties of κ-Ga₂O₃ and find that oxygen vacancies are the most stable intrinsic defects in κ-Ga₂O₃ and act as deep donors, not providing n-type background carriers. Under the ideal condition of no mutual combination of background impurities (Ga-rich and low defect concentration), the isolated common impurities (H, Si, and C) in κ-Ga₂O₃ all behave as shallow donors. H impurities tend to exist in an interstitial form and have low migration barriers, making them easy to eliminate by annealing. However, due to the low formation energy of the C–H complex, H cannot be easily removed by annealing or other post-treatment methods when H and C impurities coexist. The C–H complex has deep-level characteristics, which can effectively passivate C shallow donor defects and compensate for acceptor defects, thus reducing the background carrier concentration. In contrast, the formation energy of the Si–H complex is higher, making it less likely to form, thus Si impurities remain effective shallow donors. Our work offers fundamental insights into κ-Ga₂O₃ for its technological applications.

DOI：

https://doi.org/10.1063/5.0306539